(2R)-2-acetamido-3-(phenylsulfanyl)propanoic acid

• ChemBase ID: 157017
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: CC(=O)N[C@@H](CSc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)C)CSc1ccccc1
• InChI: InChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
• InChIKey: CICOZWHZVMOPJS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-3-(phenylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-acetamido-3-(phenylsulfanyl)propanoic acid
• Synonyms: N-Acetyl-S-phenyl-L-cysteine; N-乙酰基-S-苯基-L-半胱氨酸

Database IDs

• CAS Number: 4775-80-8
• MDL Number: MFCD16661257
• PubChem SID: 24858397; 162251154
• PubChem CID: 2723735

CALCULATED PROPERTIES

• Acid pKa: 3.7972617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.65126306
• LogD (pH = 7.4): -2.210059
• Log P: 1.0535799
• Molar Refractivity: 62.2436 cm^3
• Polarizability: 24.325932 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -25.0±2.0°, c = 1 in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C11H13NO3S